(5R,6S,7R)-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
PubChem CID: 102117085
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| Compound Synonyms | CHEMBL3923679 |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5R,6S,7R)-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C22H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OZZUFLDUPKLHBA-RRMDADRESA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -5.981 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.326 |
| Compound Name | (5R,6S,7R)-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3390478888888895 |
| Inchi | InChI=1S/C22H26O5/c1-12-6-14-7-17-18(27-11-26-17)10-16(14)21(13(12)2)15-8-19(23-3)22(25-5)20(9-15)24-4/h7-10,12-13,21H,6,11H2,1-5H3/t12-,13+,21-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC3=C(C=C2[C@H]([C@H]1C)C4=CC(=C(C(=C4)OC)OC)OC)OCO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrobaileya Scandens (Plant) Rel Props:Source_db:cmaup_ingredients